Ipecosidic acid; 6-Deoxy, 8-hydroxy, 3,4-didehydro, Me ester
AlkaPlorer ID: AK302658
Synonym: 3,4-Dehydroneoipecoside
IUPAC Name: methyl 4-[(2-acetyl-7,8-dihydroxy-1H-isoquinolin-1-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Structure
SMILES: C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1C2=C(O)C(O)=CC=C2C=CN1C(C)=O
InChI: InChI=1S/C27H33NO12/c1-4-14-15(9-17-20-13(5-6-18(31)21(20)32)7-8-28(17)12(2)30)16(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)19(10-29)39-27/h4-8,11,14-15,17,19,22-24,26-27,29,31-35H,1,9-10H2,2-3H3
InChIKey: AVKFFVQPJDVHHJ-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Cephaelis | Rubiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 563.5560000000003
TPSA？: 195.68
MolLogP？: 0.0098999999999997
Number of H-Donors: 6
Number of H-Acceptors: 12
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|